Mol:FL3FAACS0064
From Metabolomics.JP
Copyright: ARM project http://www.metabolome.jp/ 42 46 0 0 0 0 0 0 0 0999 V2000 -0.5802 1.1718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 2.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 2.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 2.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2468 1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 1.1718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 2.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 2.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0579 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 0.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 0.4574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3234 1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 0.2065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 3.1687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7745 1.2519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 -0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1502 0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 0.7615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4344 0.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -0.0231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 0.0195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6563 -0.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1576 1.1961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -0.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -0.5107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -1.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7397 -2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -2.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -2.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -3.3170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -2.7177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -2.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 3 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 14 17 1 0 0 0 0 10 18 2 0 0 0 0 4 19 1 0 0 0 0 6 20 1 0 0 0 0 21 22 1 1 0 0 0 22 23 1 1 0 0 0 24 23 1 1 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 21 1 0 0 0 0 1 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 26 30 1 0 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 34 1 0 0 0 0 37 40 1 0 0 0 0 36 41 1 0 0 0 0 41 42 1 0 0 0 0 S SKP 8 ID FL3FAACS0064 KNApSAcK_ID C00011121 NAME 2''-O-Vanilloylvitexin CAS_RN 861691-31-8 FORMULA C29H26O13 EXACTMASS 582.137340918 AVERAGEMASS 582.5089399999999 SMILES c(c1)(c(O)ccc(C(=O)OC(C2c(c(O)5)c(O3)c(c(c5)O)C(=O)C=C3c(c4)ccc(c4)O)C(C(O)C(CO)O2)O)1)OC M END